# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 00:53:46 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 10-(1H-imidazol-1-yl)decanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCCCCCn1ccnc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 OID  OID  '10-(1H-imidazol-1-yl)decanoic acid'  ligand  39  17  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OID
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 OID  O17   O  O     0  -0.446   7.0984  -1.5497  -0.0674
 OID  C2    C  C     0   0.549   7.0794  -0.3465   0.0137
 OID  O1    O  OH1   0  -0.599   8.1854   0.3866   0.1154
 OID  C3    C  CH2   0  -0.580   5.8412   0.5058   0.0086
 OID  C4    C  CH2   0  -0.418   4.5464  -0.2893  -0.0197
 OID  C5    C  CH2   0  -0.415   3.3226   0.6187  -0.0253
 OID  C6    C  CH2   0  -0.413   2.0122  -0.1577  -0.0368
 OID  C7    C  CH2   0  -0.413   0.7827   0.7422  -0.0484
 OID  C8    C  CH2   0  -0.413  -0.5279  -0.0344  -0.0332
 OID  C9    C  CH2   0  -0.423  -1.7555   0.8682  -0.0521
 OID  C10   C  CH2   0  -0.428  -3.0630   0.0884  -0.0080
 OID  C11   C  CH2   0  -0.297  -4.2707   1.0146  -0.0432
 OID  N12   N  NR5   0  -0.397  -5.5282   0.2952   0.0179
 OID  C16   C  CR15  0   0.093  -6.3019  -0.0577  -1.0293
 OID  N15   N  N     0  -0.458  -7.3412  -0.7627  -0.6589
 OID  C14   C  CR15  0  -0.220  -7.2306  -0.8781   0.6976
 OID  C13   C  CR15  0  -0.109  -6.1101  -0.2314   1.1362
 OID  HO1   H  HOH1  0   0.478   8.9646  -0.1889   0.1046
 OID  H3    H  HCH2  0   0.273   5.8718   1.1612   0.8848
 OID  H3A   H  HCH2  0   0.276   5.8992   1.1753  -0.8566
 OID  H4    H  HCH2  0   0.225   4.5241  -0.9330  -0.9030
 OID  H4A   H  HCH2  0   0.224   4.5003  -0.9530   0.8481
 OID  H5    H  HCH2  0   0.212   3.3491   1.2730   0.8532
 OID  H5A   H  HCH2  0   0.213   3.3625   1.2806  -0.8975
 OID  H6    H  HCH2  0   0.210   1.9874  -0.8177  -0.9109
 OID  H6A   H  HCH2  0   0.209   1.9724  -0.8142   0.8397
 OID  H7    H  HCH2  0   0.209   0.8163   1.4130   0.8174
 OID  H7A   H  HCH2  0   0.209   0.8135   1.3877  -0.9331
 OID  H8    H  HCH2  0   0.211  -0.5620  -0.7108  -0.8943
 OID  H8A   H  HCH2  0   0.211  -0.5611  -0.6733   0.8563
 OID  H9    H  HCH2  0   0.217  -1.7125   1.5562   0.7992
 OID  H9A   H  HCH2  0   0.217  -1.7319   1.4938  -0.9511
 OID  H10   H  HCH2  0   0.230  -3.1154  -0.6028  -0.8547
 OID  H10A  H  HCH2  0   0.231  -3.0984  -0.5215   0.9001
 OID  H11   H  HCH2  0   0.260  -4.2372   1.7171   0.7907
 OID  H11A  H  HCH2  0   0.261  -4.2707   1.6056  -0.9600
 OID  H16   H  HCR5  0   0.277  -6.0594   0.2323  -2.0412
 OID  H14   H  HCR5  0   0.248  -7.9598  -1.4116   1.2878
 OID  H13   H  HCR5  0   0.286  -5.6918  -0.0968   2.1200

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 OID  O17  C2    double    1.206  0.020  1.206
 OID  C3   C2    single    1.503  0.020  1.503
 OID  C2   O1    single    1.331  0.020  1.331
 OID  O1   HO1   single    0.850  0.020  0.980
 OID  C3   C4    single    1.520  0.020  1.520
 OID  C3   H3    single    0.970  0.020  1.090
 OID  C3   H3A   single    0.970  0.020  1.090
 OID  C5   C4    single    1.524  0.020  1.524
 OID  C4   H4    single    0.970  0.020  1.090
 OID  C4   H4A   single    0.970  0.020  1.090
 OID  C6   C5    single    1.523  0.020  1.523
 OID  C5   H5    single    0.970  0.020  1.090
 OID  C5   H5A   single    0.970  0.020  1.090
 OID  C7   C6    single    1.524  0.020  1.524
 OID  C6   H6    single    0.970  0.020  1.090
 OID  C6   H6A   single    0.970  0.020  1.090
 OID  C8   C7    single    1.523  0.020  1.523
 OID  C7   H7    single    0.970  0.020  1.090
 OID  C7   H7A   single    0.970  0.020  1.090
 OID  C9   C8    single    1.524  0.020  1.524
 OID  C8   H8    single    0.970  0.020  1.090
 OID  C8   H8A   single    0.970  0.020  1.090
 OID  C10  C9    single    1.523  0.020  1.523
 OID  C9   H9    single    0.970  0.020  1.090
 OID  C9   H9A   single    0.970  0.020  1.090
 OID  C11  C10   single    1.522  0.020  1.522
 OID  C10  H10   single    0.970  0.020  1.090
 OID  C10  H10A  single    0.970  0.020  1.090
 OID  N12  C11   single    1.450  0.020  1.450
 OID  C11  H11   single    0.970  0.020  1.090
 OID  C11  H11A  single    0.970  0.020  1.090
 OID  C16  N12   aromatic  1.349  0.020  1.349
 OID  N12  C13   aromatic  1.366  0.020  1.366
 OID  N15  C16   aromatic  1.309  0.020  1.309
 OID  C16  H16   single    0.930  0.020  1.080
 OID  N15  C14   aromatic  1.366  0.020  1.366
 OID  C14  C13   aromatic  1.366  0.020  1.366
 OID  C14  H14   single    0.930  0.020  1.080
 OID  C13  H13   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 OID  C3    C2   O1   111.87  3.000
 OID  O1    C2   O17  122.80  3.000
 OID  C3    C2   O17  125.34  3.000
 OID  HO1   O1   C2   109.90  3.000
 OID  H3A   C3   H3   105.36  3.000
 OID  H3A   C3   C4   110.49  3.000
 OID  H3    C3   C4   110.61  3.000
 OID  H3A   C3   C2   107.80  3.000
 OID  H3    C3   C2   108.28  3.000
 OID  C4    C3   C2   113.90  3.000
 OID  H4A   C4   H4   106.44  3.000
 OID  H4A   C4   C5   109.31  3.000
 OID  H4    C4   C5   109.36  3.000
 OID  H4A   C4   C3   109.79  3.000
 OID  H4    C4   C3   109.91  3.000
 OID  C5    C4   C3   111.87  3.000
 OID  H5A   C5   H5   106.06  3.000
 OID  H5A   C5   C6   109.47  3.000
 OID  H5    C5   C6   109.34  3.000
 OID  H5A   C5   C4   109.49  3.000
 OID  H5    C5   C4   109.48  3.000
 OID  C6    C5   C4   112.78  3.000
 OID  H6A   C6   H6   106.05  3.000
 OID  H6A   C6   C7   109.31  3.000
 OID  H6    C6   C7   109.36  3.000
 OID  H6A   C6   C5   109.30  3.000
 OID  H6    C6   C5   109.42  3.000
 OID  C7    C6   C5   113.15  3.000
 OID  H7A   C7   H7   106.05  3.000
 OID  H7A   C7   C8   109.42  3.000
 OID  H7    C7   C8   109.30  3.000
 OID  H7A   C7   C6   109.36  3.000
 OID  H7    C7   C6   109.32  3.000
 OID  C8    C7   C6   113.14  3.000
 OID  H8A   C8   H8   106.09  3.000
 OID  H8A   C8   C9   109.33  3.000
 OID  H8    C8   C9   109.32  3.000
 OID  H8A   C8   C7   109.35  3.000
 OID  H8    C8   C7   109.49  3.000
 OID  C9    C8   C7   113.02  3.000
 OID  H9A   C9   H9   106.16  3.000
 OID  H9A   C9   C10  109.55  3.000
 OID  H9    C9   C10  109.43  3.000
 OID  H9A   C9   C8   109.33  3.000
 OID  H9    C9   C8   109.32  3.000
 OID  C10   C9   C8   112.83  3.000
 OID  H10A  C10  H10  106.77  3.000
 OID  H10A  C10  C11  109.42  3.000
 OID  H10   C10  C11  109.17  3.000
 OID  H10A  C10  C9   109.70  3.000
 OID  H10   C10  C9   110.00  3.000
 OID  C11   C10  C9   111.65  3.000
 OID  H11A  C11  H11  107.07  3.000
 OID  H11A  C11  N12  107.71  3.000
 OID  H11   C11  N12  108.30  3.000
 OID  H11A  C11  C10  110.43  3.000
 OID  H11   C11  C10  110.47  3.000
 OID  N12   C11  C10  112.65  3.000
 OID  C13   N12  C16  106.88  3.000
 OID  C13   N12  C11  126.52  3.000
 OID  C16   N12  C11  126.47  3.000
 OID  H16   C16  N15  126.00  3.000
 OID  H16   C16  N12  121.89  3.000
 OID  N15   C16  N12  112.11  3.000
 OID  C14   N15  C16  105.20  3.000
 OID  H14   C14  C13  127.78  3.000
 OID  H14   C14  N15  122.02  3.000
 OID  C13   C14  N15  110.20  3.000
 OID  H13   C13  C14  132.12  3.000
 OID  H13   C13  N12  122.27  3.000
 OID  C14   C13  N12  105.61  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 OID  CONST_01  C14  N15  C16  N12     0.00   0.0  0
 OID  CONST_02  N15  C14  C13  N12     0.00   0.0  0
 OID  CONST_03  C14  C13  N12  C16     0.00   0.0  0
 OID  CONST_04  C13  C14  N15  C16     0.00   0.0  0
 OID  CONST_05  C13  N12  C16  N15     0.00   0.0  0
 OID  CONST_06  N15  C16  N12  C11   180.00   0.0  0
 OID  CONST_07  C14  C13  N12  C11   180.00   0.0  0
 OID  CONST_08  H14  C14  C13  N12   180.00   0.0  0
 OID  CONST_09  H13  C13  N12  C16   180.00   0.0  0
 OID  CONST_10  H16  C16  N15  C14   180.00   0.0  0
 OID  CONST_11  HO1  O1   C2   O17     0.00   0.0  0
 OID  Var_01    C16  N12  C11  C10   -96.56  30.0  2
 OID  Var_02    N12  C11  C10  C9   -179.14  30.0  1
 OID  Var_03    C4   C3   C2   O17     3.79  30.0  2
 OID  Var_04    C5   C4   C3   C2   -179.94  30.0  3
 OID  Var_05    C6   C5   C4   C3   -179.31  30.0  2
 OID  Var_06    C7   C6   C5   C4   -179.75  30.0  1
 OID  Var_07    C8   C7   C6   C5   -178.91  30.0  1
 OID  Var_08    C9   C8   C7   C6   -179.71  30.0  1
 OID  Var_09    C10  C9   C8   C7   -178.82  30.0  1
 OID  Var_10    C11  C10  C9   C8   -179.38  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 OID  plan-1  C11  0.020
 OID  plan-1  N12  0.020
 OID  plan-1  C16  0.020
 OID  plan-1  N15  0.020
 OID  plan-1  C14  0.020
 OID  plan-1  C13  0.020
 OID  plan-1  H16  0.020
 OID  plan-1  H14  0.020
 OID  plan-1  H13  0.020
 OID  plan-2  O17  0.020
 OID  plan-2  C2   0.020
 OID  plan-2  O1   0.020
 OID  plan-2  C3   0.020
 OID  plan-2  HO1  0.020

